Receptor
PDB id Resolution Class Description Source Keywords
1KRH 1.5 Å EC: 1.18.1.3 X-RAY STRUCTURE OF BENZOATE DIOXYGENASE REDUCTASE ACINETOBACTER SP. ALPHA-BETA FAD-BINDING FERREDOXIN NADH-BINDING OXIDOREDU
Ref.: X-RAY CRYSTAL STRUCTURE OF BENZOATE 1,2-DIOXYGENASE REDUCTASE FROM ACINETOBACTER SP. STRAIN ADP1. J.MOL.BIOL. V. 318 261 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:501;
B:601;
Valid;
Valid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
FES A:500;
B:600;
Part of Protein;
Part of Protein;
none;
none;
submit data
175.82 Fe2 S2 S1[Fe...
SO4 A:400;
A:401;
A:402;
B:403;
B:404;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KRH 1.5 Å EC: 1.18.1.3 X-RAY STRUCTURE OF BENZOATE DIOXYGENASE REDUCTASE ACINETOBACTER SP. ALPHA-BETA FAD-BINDING FERREDOXIN NADH-BINDING OXIDOREDU
Ref.: X-RAY CRYSTAL STRUCTURE OF BENZOATE 1,2-DIOXYGENASE REDUCTASE FROM ACINETOBACTER SP. STRAIN ADP1. J.MOL.BIOL. V. 318 261 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1KRH - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1KRH - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1KRH - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAD; Similar ligands found: 119
No: Ligand ECFP6 Tc MDL keys Tc
1 FAS 1 1
2 FAD 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 DAL FAD PER 0.772414 0.951807
7 FAE 0.751773 0.987654
8 SFD 0.651007 0.860215
9 FDA 0.641892 0.906977
10 FNK 0.602564 0.876405
11 62F 0.572327 0.939024
12 F2N 0.566265 0.886364
13 FMN 0.543307 0.876543
14 FA9 0.526316 0.939759
15 6YU 0.516304 0.860215
16 CNV FAD 0.511905 0.908046
17 P6G FDA 0.511628 0.908046
18 FAD NBT 0.508876 0.83871
19 A2D 0.504065 0.875
20 P5F 0.491329 0.941176
21 FAD CNX 0.488506 0.8125
22 APR 0.488372 0.851852
23 AR6 0.488372 0.851852
24 AGS 0.484615 0.811765
25 SAP 0.484615 0.811765
26 M33 0.484375 0.864198
27 BA3 0.484127 0.875
28 FAD NBA 0.480663 0.802083
29 ATP 0.48062 0.851852
30 B4P 0.480315 0.875
31 ADP 0.480315 0.851852
32 AP5 0.480315 0.875
33 ANP 0.477273 0.831325
34 AQP 0.476923 0.851852
35 5FA 0.476923 0.851852
36 48N 0.469388 0.902439
37 OAD 0.467626 0.876543
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AD9 0.462121 0.831325
41 3OD 0.460993 0.876543
42 RBF 0.460938 0.790123
43 FB0 0.460606 0.835165
44 139 0.460526 0.858824
45 AP0 0.46 0.835294
46 A22 0.459854 0.864198
47 ACP 0.458015 0.853659
48 8QN 0.456522 0.864198
49 PRX 0.454545 0.831325
50 A1R 0.453237 0.86747
51 G3A 0.452055 0.902439
52 T5A 0.45098 0.872093
53 G5P 0.44898 0.902439
54 ATF 0.448529 0.821429
55 50T 0.44697 0.819277
56 ACQ 0.444444 0.853659
57 PAJ 0.442857 0.847059
58 ADQ 0.442857 0.853659
59 5AL 0.441176 0.864198
60 ADX 0.439394 0.775281
61 CA0 0.439394 0.853659
62 A4P 0.437909 0.831461
63 25L 0.4375 0.864198
64 P33 FDA 0.436464 0.817204
65 5SV 0.435714 0.793103
66 TXE 0.434211 0.890244
67 OMR 0.434211 0.818182
68 ABM 0.434109 0.829268
69 A 0.433071 0.82716
70 AMP 0.433071 0.82716
71 4AD 0.432624 0.855422
72 ADJ 0.432258 0.818182
73 BIS 0.430556 0.802326
74 SRA 0.429688 0.788235
75 AFH 0.42953 0.825581
76 TXD 0.427632 0.890244
77 NXX 0.427632 0.865854
78 UP5 0.427632 0.878049
79 DND 0.427632 0.865854
80 6V0 0.427632 0.857143
81 SRP 0.42446 0.843373
82 PR8 0.423611 0.837209
83 TAT 0.423358 0.821429
84 AMO 0.422535 0.865854
85 PTJ 0.42069 0.835294
86 FYA 0.42069 0.864198
87 TXA 0.42069 0.865854
88 CNA 0.420382 0.865854
89 00A 0.41958 0.823529
90 AHX 0.41958 0.835294
91 MAP 0.41844 0.811765
92 NAI 0.418301 0.845238
93 AU1 0.41791 0.831325
94 AP2 0.416667 0.843373
95 A12 0.416667 0.843373
96 25A 0.415493 0.851852
97 AMP MG 0.415385 0.785714
98 COD 0.415094 0.842697
99 ADP BEF 0.414815 0.77907
100 BEF ADP 0.414815 0.77907
101 4TC 0.412903 0.879518
102 APC 0.411765 0.843373
103 NB8 0.410959 0.835294
104 ME8 0.410959 0.806818
105 1ZZ 0.410959 0.806818
106 4UW 0.409091 0.825581
107 NAX 0.409091 0.837209
108 RBY 0.408759 0.843373
109 ADV 0.408759 0.843373
110 ADP MG 0.407407 0.797619
111 P1H 0.405882 0.818182
112 OOB 0.405594 0.864198
113 A A 0.40411 0.829268
114 LAD 0.40411 0.825581
115 UPA 0.403846 0.86747
116 4UU 0.401316 0.833333
117 A3D 0.401235 0.876543
118 DLL 0.4 0.864198
119 XAH 0.4 0.806818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KRH; Ligand: FAD; Similar sites found: 92
This union binding pocket(no: 1) in the query (biounit: 1krh.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1G8S MET 0.02499 0.40717 1.73913
2 4PPF FLC 0.0197 0.41829 1.77515
3 2J5V PCA 0.03435 0.40988 2.36686
4 5EOB 5QQ 0.02237 0.40851 2.50784
5 2V2G BEZ 0.01402 0.42012 3.43348
6 4NZ6 DLY 0.008918 0.43129 3.83387
7 4NZ6 DGL 0.02547 0.40388 3.83387
8 1VHZ APR 0.009536 0.43075 4.0404
9 2OG2 MLI 0.004898 0.46828 4.14201
10 4RF7 ARG 0.02097 0.40227 4.14201
11 3QDY CBS 0.02529 0.40066 4.1958
12 4U00 ADP 0.03572 0.40346 4.5082
13 3B9Q MLI 0.01033 0.4446 4.63576
14 2VUZ NAG BMA NAG MAN MAN NAG NAG 0.00891 0.4263 4.65116
15 5EW0 3C7 0.02511 0.40215 4.70085
16 2I80 G1L 0.01493 0.40131 4.73373
17 4AFK FLC 0.03367 0.40007 4.73373
18 3UEC ALA ARG TPO LYS 0.02314 0.41121 4.79452
19 3P7G MAN 0.03038 0.40516 4.79452
20 1BC5 ACE ASN TRP GLU THR PHE 0.01911 0.40399 4.83271
21 3ZOD HQE 0.00925 0.40309 5.2356
22 1KZL CRM 0.0003308 0.48551 5.28846
23 2OX9 GAL NAG FUC 0.003552 0.45614 5.71429
24 1G6H ADP 0.0298 0.40893 5.83658
25 1JZN BGC GAL 0.008095 0.41559 5.92593
26 5LFV SIA GAL NAG 0.02471 0.40683 5.99369
27 4ONT SIA GAL BGC 0.02793 0.40242 6.20155
28 2AWN ADP 0.02024 0.42131 6.50888
29 2QTZ FAD 0.000000001601 0.65709 7.39645
30 2QTZ NAP 0.00000003613 0.65709 7.39645
31 3K87 FAD 0.006223 0.41728 8.10811
32 5GXU FAD 0.00000004275 0.54058 8.87574
33 3CB0 FMN 0.001019 0.40995 9.24856
34 1N13 AG2 0.01191 0.42073 9.73451
35 3JUC PCA 0.01515 0.41757 9.80392
36 1JJ7 ADP 0.026 0.41121 10.3846
37 2QQC AG2 0.01432 0.4165 10.7143
38 3I7V B4P 0.003866 0.40463 11.9403
39 4YHB FAD 0.00003385 0.45886 12.0879
40 4F07 FAD 0.001334 0.42922 12.1053
41 4DQL FAD 0.0000001613 0.55095 13.9053
42 4DQL NAP 0.0000006718 0.44273 13.9053
43 5O0X FAD 0.000005118 0.57322 14.0893
44 2D2F ADP 0.01723 0.42618 14.4
45 3FJO FAD 0.00000004117 0.60044 14.497
46 3QFS FAD 0.0000004092 0.44582 14.497
47 3QFS NAP 0.0000004092 0.44582 14.497
48 1DDG FAD 0.0000007959 0.5545 14.7929
49 4Q3F TLA 0.01377 0.41987 15.3846
50 2CBZ ATP 0.04319 0.40135 15.6118
51 3A3B FMN 0.0003287 0.49186 16.3158
52 3A3B RBF 0.0004095 0.48712 16.3158
53 3WH2 FLC 0.01011 0.43596 16.3265
54 4G1V FAD 0.00000002656 0.6477 17.4556
55 1F20 FAD 0.000000000623 0.69691 18.6391
56 1TLL FAD 0.000000001672 0.67879 18.6391
57 1EJE FMN 0.00196 0.42594 18.75
58 1GAW FAD 0.000000002088 0.63012 19.1083
59 1FND A2P 0.00000007513 0.48827 19.4268
60 1FND FAD 0.00000007513 0.48827 19.4268
61 3VO1 FAD 0.000000001712 0.70746 20.3822
62 3JQQ FAD 0.0000002043 0.63012 20.5696
63 3JQQ A2P 0.0000001352 0.62934 20.5696
64 5VW2 NAP 0.00000005834 0.45108 20.5696
65 5VW2 FDA 0.00000005834 0.45108 20.5696
66 2RC5 FAD 0.0000000324 0.62435 20.7006
67 1QFY NAP 0.00000005452 0.65093 21.7532
68 1QFY FAD 0.00000005452 0.65093 21.7532
69 1EP2 FAD 0.0000403 0.47016 22.2222
70 3MHP FAD 0.000000004923 0.64876 23.6486
71 2VNI FAD 0.00000001435 0.48979 23.8971
72 2VNI A2P 0.00000001435 0.48979 23.8971
73 1SM4 FAD 0.00000000305 0.69614 23.9865
74 2CND FAD 0.000001657 0.5521 26.6667
75 3W2E NAD 0.000001537 0.59155 29.1513
76 3W2E FAD 0.000001537 0.59155 29.1513
77 4U9U FAD 0.000000005202 0.64281 29.5374
78 3OZV FAD 0.0000001121 0.64849 29.5858
79 3OZV ECN 0.000004516 0.57931 29.5858
80 2PIA FMN 0.000000508 0.57381 29.9065
81 2BSA FAD 0.0000000863 0.41388 33.3333
82 2BSA NAP 0.0000000922 0.40979 33.3333
83 2XNJ FAD 0.0000005434 0.51113 36.8421
84 2XNJ NAP 0.00000009313 0.44707 36.8421
85 1QX4 FAD 0.00001274 0.54059 37.5912
86 5H5J FAD 0.00000001648 0.62725 38.1443
87 3CRZ FAD 0.000000001294 0.66786 39.6887
88 3CRZ NAP 0.000000009388 0.50117 39.6887
89 4B4D FAD 0.0000000008842 0.67423 39.6947
90 1A8P FAD 0.0000000004695 0.7021 40.6977
91 2EIX FAD 0.000005958 0.47231 43.6214
92 1EWY FAD 0.0000000008557 0.7321 44.898
Pocket No.: 2; Query (leader) PDB : 1KRH; Ligand: FAD; Similar sites found: 13
This union binding pocket(no: 2) in the query (biounit: 1krh.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4HMX FMN 0.01325 0.40005 1.39535
2 1RZU ADP 0.008535 0.41286 2.95858
3 3R4S SLB 0.01142 0.41761 3.5503
4 4HMT FMN 0.00995 0.40028 3.55556
5 4HMT NNV 0.01072 0.40028 3.55556
6 4G4P GLN 0.02568 0.40165 4.09836
7 3QDW NDG 0.02443 0.40259 4.1958
8 4M52 M52 0.007166 0.40501 4.43787
9 4V36 LYN 0.02887 0.40089 4.47761
10 4R08 URI 0.0109 0.40399 4.73373
11 2P3V SRT 0.01689 0.40873 5.07812
12 1T9M FMN 0.009278 0.40004 5.14019
13 2AJH MET 0.02442 0.40337 10.7143
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